methylimino-(4-nitrophenyl)-oxo-phenoxy-λ6-sulfane

C13H12N2O4S — CID 51528201

IUPACmethylimino-(4-nitrophenyl)-oxo-phenoxy-λ6-sulfane
SMILESCN=[S@](=O)(Oc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H12N2O4S/c1-14-20(18,19-12-5-3-2-4-6-12)13-9-7-11(8-10-13)15(16)17/h2-10H,1H3/t20-/m1/s1
InChIKeyZNNXLCYPPCJEQL-HXUWFJFHSA-N
MW292.32 g/mol
LogP3.05
Rot. Bonds4

About methylimino-(4-nitrophenyl)-oxo-phenoxy-λ6-sulfane

methylimino-(4-nitrophenyl)-oxo-phenoxy-λ6-sulfane (PubChem CID 51528201) has the molecular formula C13H12N2O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is methylimino-(4-nitrophenyl)-oxo-phenoxy-λ6-sulfane.

Molecular Properties

Compound Namemethylimino-(4-nitrophenyl)-oxo-phenoxy-λ6-sulfane
PubChem CID51528201
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC Namemethylimino-(4-nitrophenyl)-oxo-phenoxy-λ6-sulfane
SMILESCN=[S@](=O)(Oc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H12N2O4S/c1-14-20(18,19-12-5-3-2-4-6-12)13-9-7-11(8-10-13)15(16)17/h2-10H,1H3/t20-/m1/s1
InChIKeyZNNXLCYPPCJEQL-HXUWFJFHSA-N
XLogP3.05
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

phenyl 2-methyl-5-nitrobenzenesulfonate
CID 2268936
nitrobenzene;(4-nitrophenyl) N-ethylsulfamate
CID 91268320
dimethyldiazene;methanesulfonic acid;nitrobenzene
CID 175242029
methane;nitrobenzene;sulfuryl dichloride
CID 174890288
1-benzhydryloxy-4-nitrobenzene
CID 7434051
[3,5-bis[(4-nitrophenyl)sulfonyloxy]phenyl] 4-nitrobenzenesulfonate
CID 19421191
(2-trimethylsilylphenyl) 4-nitrobenzenesulfonate
CID 122380054
azanium (4-nitrophenyl) phenyl phosphate
CID 132649079
nitrobenzene;sulfamide
CID 19382092
dipotassium;nitrobenzene;sulfate
CID 161002663
ethyl N-[(4-nitrophenoxy)-(2-nitrophenyl)-oxo-lambda6-sulfanylidene]carbamate
CID 3090782
N-methyl-3-(4-nitrophenoxy)benzenesulfonamide;N-methyl-3-phenoxybenzenesulfonamide
CID 158772154

Frequently Asked Questions

What is the IUPAC name of methylimino-(4-nitrophenyl)-oxo-phenoxy-λ6-sulfane?
The IUPAC name of methylimino-(4-nitrophenyl)-oxo-phenoxy-λ6-sulfane (CID 51528201) is methylimino-(4-nitrophenyl)-oxo-phenoxy-λ6-sulfane.
What is the SMILES notation for methylimino-(4-nitrophenyl)-oxo-phenoxy-λ6-sulfane?
The canonical SMILES for methylimino-(4-nitrophenyl)-oxo-phenoxy-λ6-sulfane is CN=[S@](=O)(Oc1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methylimino-(4-nitrophenyl)-oxo-phenoxy-λ6-sulfane?
The InChIKey is ZNNXLCYPPCJEQL-HXUWFJFHSA-N. The full InChI is InChI=1S/C13H12N2O4S/c1-14-20(18,19-12-5-3-2-4-6-12)13-9-7-11(8-10-13)15(16)17/h2-10H,1H3/t20-/m1/s1.
What are the key properties of methylimino-(4-nitrophenyl)-oxo-phenoxy-λ6-sulfane?
methylimino-(4-nitrophenyl)-oxo-phenoxy-λ6-sulfane has a molecular weight of 292.32 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methylimino-(4-nitrophenyl)-oxo-phenoxy-λ6-sulfane is sourced from PubChem (CID 51528201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).